Natural Product: ENC003209

NPs Basic Information

Download MOL File
Name
(1S,3R,3'S,5'R,6S,7R,9E,15R,16S)-15-hydroxy-3,3',15-trimethyl-5'-(2-methylprop-1-enyl)spiro[12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-ene-6,2'-oxolane]-11-one
Molecular Formula C25H36O4
IUPAC Name*
(1S,3R,3'S,5'R,6S,7R,9E,15R,16S)-15-hydroxy-3,3',15-trimethyl-5'-(2-methylprop-1-enyl)spiro[12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-ene-6,2'-oxolane]-11-one
SMILES
C[C@H]1C[C@@H](O[C@@]12CC[C@]3([C@H]2C/C=C/4\[C@@H]5[C@H](C3)[C@](CC5OC4=O)(C)O)C)C=C(C)C
InChI
InChI=1S/C25H36O4/c1-14(2)10-16-11-15(3)25(29-16)9-8-23(4)12-18-21-17(6-7-20(23)25)22(26)28-19(21)13-24(18,5)27/h6,10,15-16,18-21,27H,7-9,11-13H2,1-5H3/b17-6+/t15-,16-,18-,19?,20+,21+,23+,24+,25-/m0/s1
InChIKey
JRMCJWMKLHLRLM-GILIFTEFSA-N
Synonyms
Ophiobolin A lactone
CAS NA
PubChem CID 101916978
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Terpene lactones
          • Direct Parent: Terpene lactones

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

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NPs Physi-Chem Properties

Molecular Weight: 400.5 ALogp: 4.5
HBD: 1 HBA: 4
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 55.8 Aromatic Rings: 5
Heavy Atoms: 29 QED Weighted: 0.495

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.77 MDCK Permeability: 0.00002410
Pgp-inhibitor: 0.995 Pgp-substrate: 0.034
Human Intestinal Absorption (HIA): 0.009 20% Bioavailability (F20%): 0.086
30% Bioavailability (F30%): 0.701

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.152 Plasma Protein Binding (PPB): 87.46%
Volume Distribution (VD): 1.964 Fu: 6.57%

ADMET: Metabolism

CYP1A2-inhibitor: 0.042 CYP1A2-substrate: 0.323
CYP2C19-inhibitor: 0.176 CYP2C19-substrate: 0.825
CYP2C9-inhibitor: 0.123 CYP2C9-substrate: 0.048
CYP2D6-inhibitor: 0.006 CYP2D6-substrate: 0.098
CYP3A4-inhibitor: 0.753 CYP3A4-substrate: 0.476

ADMET: Excretion

Clearance (CL): 11.799 Half-life (T1/2): 0.063

ADMET: Toxicity

hERG Blockers: 0.266 Human Hepatotoxicity (H-HT): 0.872
Drug-inuced Liver Injury (DILI): 0.766 AMES Toxicity: 0.065
Rat Oral Acute Toxicity: 0.584 Maximum Recommended Daily Dose: 0.207
Skin Sensitization: 0.1 Carcinogencity: 0.027
Eye Corrosion: 0.023 Eye Irritation: 0.068
Respiratory Toxicity: 0.96
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.